2,5-difluoro-N-(1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase ID: 399034
• Molecular Formular: C21H23F2N5OS
• Molecular Mass: 431.5020264
• Monoisotopic Mass: 431.15913782
• SMILES: c1(n2c(nn1)CCN(Cc1sc(cc1)C)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(s1)C)C)F
• InChI: InChI=1S/C21H23F2N5OS/c1-13-3-5-16(30-13)12-27-8-7-19-25-26-20(28(19)10-9-27)14(2)24-21(29)17-11-15(22)4-6-18(17)23/h3-6,11,14H,7-10,12H2,1-2H3,(H,24,29)
• InChIKey: LESRLQHBCTUQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-N-(1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC Traditional name: 2,5-difluoro-N-(1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• Synonyms: 2,5-difluoro-N-(1-{7-[(5-methyl-2-thienyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.597008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44768596
• LogD (pH = 7.4): 2.2162702
• Log P: 3.2073905
• Molar Refractivity: 114.126 cm^3
• Polarizability: 41.664562 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -5.52
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5